CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07276 (6688)

Formula C₁₈H₁₉N₃O₄

MW 341.37

InChIKey VEGKZYFYGCWXMN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.69008

PSA 93.47

MR 90.7182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.29282

PM7_Total_Energy_ev -4205.67701

PM7_Electronic_Energy_ev -31463.01038

PM7_Dipole_Debye 4.23729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 374.06

PM7_COSMO_Volue_cubic_ang 412.45

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.5650865101611773

OPENEYE_Name 5-cyano-~{N}-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-pyridine-2-carboxamide

SMILES C(#N)c1ccc(nc1OCC)C(=O)NCc2cc(ccc2OC)OC

Canonical_SMILES CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC

InChI 1/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,18,2,3,5,4,6,1,17,7,8,9,11,10,13,12,19,21,20,22,23,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;s1s2;s6;s3d6;s4d8;s5;d7;s11;;;;s8;s14;t1;d11s12;s13s17;d13;s9s15;s10s16;s12s18;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.7328,-.0038,0;;-6.0784,3.4822,0;-5.2109,3.9899,0;-.8675,.4975,0;-5.2021,1.9847,0;.8675,.4975,0;-4.3345,2.4925,0;-6.0696,2.4822,0;-4.3345,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.7379,2.9972,0;-6.9268,.9771,0;-3.4774,5.0027,0;-3.467,1.995,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9327,1.9771,0;-3.4715,4.0027,0;1.735,2.0001,0;0,-.5,0;-6.5133,3.729,0;-5.2153,4.4899,0;-1.3001,.2469,0;-5.1999,1.4848,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-6.4268,.98,0;-7.4268,.9741,0;-6.9238,.4771,0;-3.9774,4.9998,0;-2.9774,5.0057,0;-3.4803,5.5027,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.7394,3.5001,0;1.2379,3.0016,0;-2.5981,.9976,0;

Duplicates DB07276

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07276.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07276.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07276.sdf

Formula	C₁₈H₁₉N₃O₄
MW	341.37
InChIKey	VEGKZYFYGCWXMN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.69008
PSA	93.47
MR	90.7182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.29282
PM7_Total_Energy_ev	-4205.67701
PM7_Electronic_Energy_ev	-31463.01038
PM7_Dipole_Debye	4.23729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	374.06
PM7_COSMO_Volue_cubic_ang	412.45
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.5650865101611773
OPENEYE_Name	5-cyano-~{N}-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy-pyridine-2-carboxamide
SMILES	C(#N)c1ccc(nc1OCC)C(=O)NCc2cc(ccc2OC)OC
Canonical_SMILES	CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC
InChI	1/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,18,2,3,5,4,6,1,17,7,8,9,11,10,13,12,19,21,20,22,23,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;;s1s2;s6;s3d6;s4d8;s5;d7;s11;;;;s8;s14;t1;d11s12;s13s17;d13;s9s15;s10s16;s12s18;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.7328,-.0038,0;;-6.0784,3.4822,0;-5.2109,3.9899,0;-.8675,.4975,0;-5.2021,1.9847,0;.8675,.4975,0;-4.3345,2.4925,0;-6.0696,2.4822,0;-4.3345,3.4976,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.7379,2.9972,0;-6.9268,.9771,0;-3.4774,5.0027,0;-3.467,1.995,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-6.9327,1.9771,0;-3.4715,4.0027,0;1.735,2.0001,0;0,-.5,0;-6.5133,3.729,0;-5.2153,4.4899,0;-1.3001,.2469,0;-5.1999,1.4848,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-6.4268,.98,0;-7.4268,.9741,0;-6.9238,.4771,0;-3.9774,4.9998,0;-2.9774,5.0057,0;-3.4803,5.5027,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.7394,3.5001,0;1.2379,3.0016,0;-2.5981,.9976,0;
Duplicates	DB07276
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07276.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07276.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07276.sdf